============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 1 0.840 -2.169 -8.887 -2.016 -99.200 -91.000 PHE 4 1.000 1.912 2.253 6.066 -99.200 -91.000 PHE 7 1.000 -3.029 -0.439 5.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xy6A5 TYR 1 HA -0.03 -0.17 0.21 -0.75 4.56 3.82 1xy6A5 TYR 1 HB3 -0.02 -0.01 0.03 -0.04 2.98 2.95 1xy6A5 TYR 1 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.07 1xy6A5 TYR 1 HE2 -0.00 0.00 -0.02 -0.04 6.85 6.79 1xy6A5 TYR 1 HB2 -0.01 0.02 0.08 -0.04 3.06 3.10 1xy6A5 CYS 2 H -0.14 -0.09 0.11 -0.55 8.50 7.83 1xy6A5 CYS 2 HA -0.02 -0.02 0.44 -0.75 4.58 4.21 1xy6A5 CYS 2 HB3 0.02 0.06 0.25 -0.04 2.97 3.25 1xy6A5 CYS 2 HB2 -0.01 0.13 0.02 -0.04 2.97 3.07 1xy6A5 LYS 3 H -0.19 0.07 0.08 -0.55 8.42 7.81 1xy6A5 LYS 3 HA -0.38 0.39 0.50 -0.75 4.32 4.08 1xy6A5 LYS 3 HB3 -1.78 -0.19 0.15 -0.04 1.79 -0.06 1xy6A5 LYS 3 HG3 -0.97 0.03 -0.05 -0.04 1.46 0.43 1xy6A5 LYS 3 HD3 -0.35 0.03 -0.69 -0.04 1.68 0.63 1xy6A5 LYS 3 HE3 -0.02 0.06 -0.21 -0.04 2.99 2.78 1xy6A5 LYS 3 HB2 -0.91 0.05 0.05 -0.04 1.87 1.02 1xy6A5 LYS 3 HG2 -0.38 -0.04 -0.08 -0.04 1.46 0.93 1xy6A5 LYS 3 HD2 -0.63 -0.11 -0.41 -0.04 1.69 0.50 1xy6A5 LYS 3 HE2 0.10 0.02 -0.12 -0.04 2.99 2.95 1xy6A5 PHE 4 H -0.59 -0.02 0.13 -0.55 8.34 7.31 1xy6A5 PHE 4 HA -0.06 -0.07 0.35 -0.75 4.62 4.09 1xy6A5 PHE 4 HB3 -0.04 0.03 0.15 -0.04 3.06 3.16 1xy6A5 PHE 4 HD2 -0.00 0.01 -0.05 -0.04 7.28 7.20 1xy6A5 PHE 4 HE2 0.11 0.01 -0.02 -0.04 7.38 7.44 1xy6A5 PHE 4 HZ 0.13 0.01 -0.01 -0.04 7.32 7.41 1xy6A5 PHE 4 HB2 -0.10 0.17 -0.37 -0.04 3.15 2.81 1xy6A5 GLU 5 H 0.03 0.14 0.17 -0.55 8.60 8.39 1xy6A5 GLU 5 HA 0.02 0.33 0.77 -0.75 4.29 4.66 1xy6A5 GLU 5 HB2 -0.01 -0.05 -0.34 -0.04 2.09 1.66 1xy6A5 GLU 5 HB3 -0.01 0.02 -0.03 -0.04 1.99 1.92 1xy6A5 GLU 5 HG2 -0.06 0.18 -0.43 -0.04 2.34 2.00 1xy6A5 GLU 5 HG3 -0.07 -0.08 -0.06 -0.04 2.34 2.09 1xy6A5 THR 8 H 0.02 0.25 0.19 -0.55 8.28 8.19 1xy6A5 THR 8 HA 0.07 -0.03 0.21 -0.75 4.39 3.88 1xy6A5 THR 8 HB 0.03 0.03 0.05 -0.04 4.32 4.38 1xy6A5 THR 8 HG23 0.03 -0.03 -0.22 -0.04 1.22 0.96 1xy6A5 PHE 9 H 0.14 0.18 0.09 -0.55 8.34 8.19 1xy6A5 PHE 9 HA -0.21 -0.13 0.56 -0.75 4.62 4.09 1xy6A5 PHE 9 HB3 -0.11 0.06 0.25 -0.04 3.06 3.21 1xy6A5 PHE 9 HD2 -0.33 0.00 0.00 -0.04 7.28 6.91 1xy6A5 PHE 9 HE2 -0.35 0.03 -0.01 -0.04 7.38 7.00 1xy6A5 PHE 9 HZ -0.14 0.04 -0.01 -0.04 7.32 7.17 1xy6A5 PHE 9 HB2 -0.15 -0.00 0.21 -0.04 3.15 3.17 1xy6A5 LYS 10 H -0.19 0.30 0.39 -0.55 8.42 8.36 1xy6A5 LYS 10 HA -0.08 0.13 0.77 -0.75 4.32 4.39 1xy6A5 LYS 10 HB2 -0.06 0.02 0.02 -0.04 1.87 1.82 1xy6A5 LYS 10 HB3 -0.03 -0.03 -0.34 -0.04 1.79 1.35 1xy6A5 LYS 10 HG2 -0.06 -0.00 -0.06 -0.04 1.46 1.29 1xy6A5 LYS 10 HG3 -0.07 0.14 -0.40 -0.04 1.46 1.08 1xy6A5 LYS 10 HD2 -0.03 0.03 -0.09 -0.04 1.69 1.55 1xy6A5 LYS 10 HD3 -0.02 -0.05 -0.13 -0.04 1.68 1.44 1xy6A5 LYS 10 HE2 -0.02 0.01 -0.08 -0.04 2.99 2.86 1xy6A5 LYS 10 HE3 -0.01 -0.06 -0.17 -0.04 2.99 2.70 1xy6A5 SER 11 H -0.16 0.12 0.09 -0.55 8.46 7.97 1xy6A5 SER 11 HA -0.26 0.00 0.34 -0.75 4.49 3.82 1xy6A5 SER 11 HB3 -0.51 -0.02 0.05 -0.04 3.93 3.41 1xy6A5 SER 11 HB2 -0.47 0.11 -0.00 -0.04 3.95 3.55 1xy6A5 CYS 12 H -0.13 0.03 0.19 -0.55 8.50 8.05 1xy6A5 CYS 12 HA -0.06 0.09 0.12 -0.75 4.58 3.98 1xy6A5 CYS 12 HB3 -0.02 -0.02 0.04 -0.04 2.97 2.93 1xy6A5 CYS 12 HB2 -0.03 0.07 0.03 -0.04 2.97 3.00